利用DFT和分子对接计算研究石墨烯和氮化硼纳米片可能的NU1025药物递送

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2025-07-01 Epub Date: 2025-03-22 DOI:10.1016/j.chemphys.2025.112713

Fahime Alikhoshi , Ali Arab , Mahdi Sadeghi

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引用次数: 0

摘要

我们从理论上研究了NU1025 PARP抑制剂与石墨烯和氮化硼纳米片在气相和水相的相互作用。计算出的最高吸附能为- 53.34 kJ/mol，表明NU1025药物在纳米片上进行了物理吸附。观察到的恢复时间的小值表明药物只是从纳米片上去除。利用分子研究中的原子理论证实了药物与纳米片之间的弱静电相互作用。NU1025-PARP-1配合物的分子对接研究显示，NU1025-PARP-1配合物的三个氢键主要负责PARP-1抑制活性。

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Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations

We have theoretically investigated the interaction between NU1025 PARP inhibitor with the graphene and boron nitride nanosheets in both gas and water phases. The highest calculated adsorption energy of −53.34 kJ/mol reveals that the NU1025 drug physically adsorbs on the nanosheets. The observed small values of recovery times exhibit that the drug simply removes from the nanosheets. The weak electrostatic interaction between the drug and nanosheets is confirmed using the theory of atoms in molecule studies. The molecular docking study in the NU1025-PARP-1 complex shows three hydrogen bonds which are mainly responsible for PARP-1 inhibition activity.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.